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Search term: OIBRBNHCERXSSQ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-[(6-Cyano-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinolin-11-yl)amino]-N,N-diethyl-1-propanaminium | C23H30N5

3-[(6-Cyano-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinolin-11-yl)amino]-N,N-diethyl-1-propanaminium

  • Molecular FormulaC23H30N5
  • Average mass376.517 Da
  • Monoisotopic mass376.249573 Da
  • ChemSpider ID5862524

  • Charge - Charge

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Propanaminium, 3-[(6-cyano-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinolin-11-yl)amino]-N,N-diethyl- [ACD/Index Name]
3-[(6-Cyan-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isochinolin-11-yl)amino]-N,N-diethyl-1-propanaminium [German] [ACD/IUPAC Name]
3-[(6-Cyano-7,8,9,10-tétrahydrobenzimidazo[1,2-b]isoquinoléin-11-yl)amino]-N,N-diéthyl-1-propanaminium [French] [ACD/IUPAC Name]
3-[(6-Cyano-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinolin-11-yl)amino]-N,N-diethyl-1-propanaminium [ACD/IUPAC Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05190332 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.13
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 2.81
ACD/KOC (pH 7.4): 12.26
Polar Surface Area: 58 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-012  (Modified Grain method)
    Subcooled liquid VP: 3.96E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.005873
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30902 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.329E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -15.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5461
   Biowin2 (Non-Linear Model)     :   0.3418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7475  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7073  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3671
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4111
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.28E-008 Pa (3.96E-010 mm Hg)
  Log Koa (Koawin est  ): 21.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.8 
       Octanol/air (Koa) model:  6.85E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.2775 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.83E+005
      Log Koc:  5.766 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.260 (BCF = 1.819e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.708E+013  hours   (1.962E+012 days)
    Half-Life from Model Lake : 5.136E+014  hours   (2.14E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.63e-008       1.94         1000       
   Water     0.837           4.32e+003    1000       
   Soil      55.9            8.64e+003    1000       
   Sediment  43.2            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

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